Development of Theoretical and Computational Methods for Complex Molecular Systems and Application to Catalytic Reactions

To overcome multiple complexities in catalytic mechanisms, we are developing QM/MM method, AIMD method, and analytical methods based on quantum and statistical mechanics. These methods are applied to the catalytic reactions  of organic catalysts, transition-metal reagents, and heterogeneous catalysts. Hasegawa Group, Catalysis Theory Research Division, Institute for Catalysis, Hokkaido University

Comments are closed.

  • Recent News

    • Supplementary Cover
      Our theoretical study on methane activation by the liquid indium catalyst was selected as the Supplementary Cover of The Journal of Physical Chemistry A.
    • Return to UK
      Harry Jenkins (visiting student from Cardiff University) returned to UK. See you again!
    • Congratulations!
      Ray Miyazaki (D3) won the Oral Presentation Award at The 10th CSE-ALP International Summer School. Congratulations!
    • Congratulations!
      Ray Miyazaki (D3) won the GSC Poster Prize at the 8th JACI/GSC symposium. Congratulations!
    • New Member
      Harry Jenkins (PhD student of Cardiff University) joins our group as a visiting student. He will stay for two months. Welcome!